[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium

C34H38GeIrNO2S- — CID 171764390

IUPAC[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1ccc2c(sc3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c32)c1[Ge](C)(C)C.[Ir]
InChIInChI=1S/C29H30GeNS.C5H8O2.Ir/c1-18-12-13-22-25-24(32-28(22)26(18)30(5,6)7)14-15-31-27(25)20-16-19-10-8-9-11-21(19)23(17-20)29(2,3)4;1-4(6)3-5(2)7;/h8-15,17H,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDLJFHWIANBKMRP-LWFKIUJUSA-N
MW789.58 g/mol
LogP9.26
Rot. Bonds3

About [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium

[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 171764390) has the molecular formula C34H38GeIrNO2S- and a molecular weight of 789.58 g/mol. Its IUPAC name is [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID171764390
Molecular FormulaC34H38GeIrNO2S-
Molecular Weight789.58 g/mol
Exact Mass791.15
IUPAC Name[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1ccc2c(sc3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c32)c1[Ge](C)(C)C.[Ir]
InChIInChI=1S/C29H30GeNS.C5H8O2.Ir/c1-18-12-13-22-25-24(32-28(22)26(18)30(5,6)7)14-15-31-27(25)20-16-19-10-8-9-11-21(19)23(17-20)29(2,3)4;1-4(6)3-5(2)7;/h8-15,17H,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDLJFHWIANBKMRP-LWFKIUJUSA-N
XLogP9.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.58
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489
[4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171764327
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018450
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018448
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 156665195
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171439173
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751471
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751456
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3-methyl-1-benzofuran-6-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718447
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-3-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717844
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 166026574
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(4-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 170539469

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 171764390) is [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1ccc2c(sc3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c32)c1[Ge](C)(C)C.[Ir].
What is the InChIKey of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is DLJFHWIANBKMRP-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H30GeNS.C5H8O2.Ir/c1-18-12-13-22-25-24(32-28(22)26(18)30(5,6)7)14-15-31-27(25)20-16-19-10-8-9-11-21(19)23(17-20)29(2,3)4;1-4(6)3-5(2)7;/h8-15,17H,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium?
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 789.58 g/mol, XLogP of 9.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 171764390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).